N-(2-methylpropyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 647180
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C17H19N5O3/c1-12(2)8-19-17(23)16-7-15(25-21-16)9-24-14-5-3-13(4-6-14)22-11-18-10-20-22/h3-7,10-12H,8-9H2,1-2H3,(H,19,23)
• InChIKey: LIGGEGNWSXDXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-isobutyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.177435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.928265
• LogD (pH = 7.4): 1.9283552
• Log P: 1.928363
• 摩尔折射率: 93.3364 cm^3
• 极化性: 34.853798 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.38
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7